2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one

C8H12O3 — CID 174639875

IUPAC2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one
SMILESCC=CC(=O)C(O)CC1CO1
InChIInChI=1S/C8H12O3/c1-2-3-7(9)8(10)4-6-5-11-6/h2-3,6,8,10H,4-5H2,1H3
InChIKeyYGXHOHPDMHJCIM-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.28
Rot. Bonds4

About 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one

2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one (PubChem CID 174639875) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one.

Molecular Properties

Compound Name2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one
PubChem CID174639875
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one
SMILESCC=CC(=O)C(O)CC1CO1
InChIInChI=1S/C8H12O3/c1-2-3-7(9)8(10)4-6-5-11-6/h2-3,6,8,10H,4-5H2,1H3
InChIKeyYGXHOHPDMHJCIM-UHFFFAOYSA-N
XLogP0.28
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(oxiran-2-yl)ethane-1,1-diol
CID 156784168
3-hydroxy-4-oxohept-5-ene-1-sulfonic acid
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4-methyl-1-(oxiran-2-yl)pentan-2-ol
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(E,5R)-5-hydroxy-6-methylhept-2-en-4-one
CID 100976633
4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one
CID 175520674
2-[4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 175008248
2-methyl-3-(oxiran-2-yl)propanal
CID 91185266
1-chloro-3-(oxiran-2-yl)propan-2-ol
CID 24755102
(2S)-1-[(2S)-oxiran-2-yl]but-3-en-2-ol
CID 10887864
1-(oxiran-2-yl)but-3-en-2-ol
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[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate
CID 123289262

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one?
The IUPAC name of 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one (CID 174639875) is 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one.
What is the SMILES notation for 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one?
The canonical SMILES for 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one is CC=CC(=O)C(O)CC1CO1.
What is the InChIKey of 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one?
The InChIKey is YGXHOHPDMHJCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-7(9)8(10)4-6-5-11-6/h2-3,6,8,10H,4-5H2,1H3.
What are the key properties of 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one?
2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one has a molecular weight of 156.18 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(oxiran-2-yl)hex-4-en-3-one is sourced from PubChem (CID 174639875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).